Parallel implementation of the MAGPACK package for the analysis of high-nuclearity spin clusters Original Research Article

Molecular clusters are formed by a finite number of exchange-coupled paramagnetic centers and they are model systems between molecules and extended solids. In order to simulate their properties and extrapolate to solids, the size of the systems to be treated should be as large as possible. In this context, the use of efficient parallel codes is essential. We present the parallel programs ParAni and ParIso, for anisotropic and isotropic models, that enable the calculation of large energy matrices in parallel and the subsequent computation of the relevant spectral information. The evaluation of the matrix elements is based on the serial package Magpack that uses the irreducible tensor operators technique and takes into account all kinds of anisotropic and isotropic magnetic interactions. To obtain the eigenvalues, the energy matrix is partially diagonalized by means of the SLEPc library. The calculation of eigenvalues and eigenvectors of these spin clusters enables us to evaluate the bulk magnetic properties (magnetic susceptibility and magnetization) as well as the spectroscopic properties (inelastic neutron scattering spectra). The results are encouraging in terms of parallel efficiency and open the way to address very challenging problems.